5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine

C20H26N8O3S2 — CID 71811499

IUPAC5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C20H26N8O3S2/c1-33(29,30)28-4-2-26(3-5-28)12-15-13-32-18-16(14-10-22-19(21)23-11-14)24-20(25-17(15)18)27-6-8-31-9-7-27/h10-11,13H,2-9,12H2,1H3,(H2,21,22,23)
InChIKeyXBHHAKOBKGXOBR-UHFFFAOYSA-N
MW490.62 g/mol
LogP0.64
Rot. Bonds5

About 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 71811499) has the molecular formula C20H26N8O3S2 and a molecular weight of 490.62 g/mol. Its IUPAC name is 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID71811499
Molecular FormulaC20H26N8O3S2
Molecular Weight490.62 g/mol
Exact Mass490.16
IUPAC Name5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C20H26N8O3S2/c1-33(29,30)28-4-2-26(3-5-28)12-15-13-32-18-16(14-10-22-19(21)23-11-14)24-20(25-17(15)18)27-6-8-31-9-7-27/h10-11,13H,2-9,12H2,1H3,(H2,21,22,23)
InChIKeyXBHHAKOBKGXOBR-UHFFFAOYSA-N
XLogP0.64
TPSA130.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 71811499) is 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1.
What is the InChIKey of 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is XBHHAKOBKGXOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O3S2/c1-33(29,30)28-4-2-26(3-5-28)12-15-13-32-18-16(14-10-22-19(21)23-11-14)24-20(25-17(15)18)27-6-8-31-9-7-27/h10-11,13H,2-9,12H2,1H3,(H2,21,22,23).
What are the key properties of 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?
5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 490.62 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 71811499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).